MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Dicopac

MNXM93290 is deprecated and here replaced by MNXM741521
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM741521
reference	seedM:cpd01826
formula	C₆₃H₈₆CoN₁₄O₁₄P
global charge	-2
mol weight	1353.372
InChIKey	QLYXJSKUMBPUAQ-XOVLMWGVSA-L
InChI	InChI=1S/C62H88N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,36-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,74,77,78,79,80,81,82,83,85,86);;/q-2;;+2/p-2/b42-23-,54-32-;;/t31-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
SMILES	CC1=C(C)C=C2C(=C1)N1C=[N+]2[Co-3]234(C#N)N5C6=CC7=C(CCC(N)=O)[C@](C)(CC(N)=O)C(=C(C)C8=[N+]2[C@@](C)([C@H]2[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]9[C@@H](O)[C@@H]1O[C@@H]9CO)C(=C(C)C5=C(CCC(N)=O)C6(C)C)N23)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)N74

MNX internals

InChI (mnx)	InChI=1/C62H88N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,36-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,74,77,78,79,80,81,82,83,85,86);;/q-2;;+2/b42-23-,54-32-;;/t31-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
SMILES (mnx)	[C:91]#[N:92].[CH3:1][C:29]1=[CH:20][C:39]2=[C:40]([CH:21]=[C:30]1[CH3:2])[N+:75]([C@@H:57]1[C@H:52]([OH:84])[C@H:53]([O:89][P:90]([OH:85])(=[O:86])[O:88][C@H:31]([CH3:3])[CH2:26][N:69]=[C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46](=[NH:66])[OH:80])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[OH:82])[C@H:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:79])[C:51](=[C:33]([CH3:5])[C:55]6=[N:71][C:38](=[C:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:77])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:81])/[CH:23]=[C:42]6/[C:58]([CH3:6])([CH3:7])[C:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:78])=[C:50](/[C:32]([CH3:4])=[C:54]/3[N-:73]4)[N-:72]6)[NH:74]5)[OH:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)=[CH:28][NH:70]2.[Co+2:93]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	1

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd01826 seedM:cpd01826 QLYXJSKUMBPUAQ-XOVLMWGVSA-L	Dicopac Cyanocob(III)alamin Cyanocobalamin Vitamin B12 complex alphamine crystamine cyanocob(III)alamin cyanocobalamin cyanoject cyomin cytamen hydrobexan rubesol rubramin
sabiork.compound:2540 sabiorkM:2540 RMRCNWBMXRMIRW-WZHZPDAFSA-L	Cyanocob(III)alamin Cyanocobalamin Dicopac Vitamin B12 complex
kegg.drug:D00166 keggD:D00166 RMRCNWBMXRMIRW-UVKKECPRSA-L	Cyanocobalamin (JP18/USP/INN) Cyomin (TN) Nascobal (TN) Rubramin PC (TN)
kegg.compound:C02823 keggC:C02823 RMRCNWBMXRMIRW-UVKKECPRSA-L	Cyanocobalamin Cyanocob(III)alamin Dicopac Vitamin B12 complex
reactome:R-ALL-3149505 reactomeM:R-ALL-3149505 CHEBI:17439 chebi:17439 RMRCNWBMXRMIRW-WZHZPDAFSA-L	cyanocob(III)alamin CN-Cbl CO-CYANOCOBALAMIN Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide Cyanocob(III)alamin Dicopac Vitamin B12 complex cyanocobalamin vitamin B-12
metacyc.compound:CPD-315 metacycM:CPD-315 RMRCNWBMXRMIRW-WZHZPDAFSA-L	cyanocob(III)alamin Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide alphamine crystamine cyanocobalamin cyanoject cyomin cytamen hydrobexan rubesol rubramin vitamin B12
chebi:14041 chebi:23435 chebi:3979 chebi:48820 chebi:60496 keggC:M_C02823 keggD:M_D00166 seedM:M_cpd01826	secondary/obsolete/fantasy identifier